Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study
文献类型：期刊论文
| 作者 | He, Jian4; Luo, Kan1,2; Qiao, Yingjie2; He, Shihong1,3; Zha, Xian-Hu1; Huang, Qing1; Lin, Cheng-Te5; Du, Shiyu1 |
| 刊名 | CERAMICS INTERNATIONAL
 |
| 出版日期 | 2016-05-01 |
| 卷号 | 42期号:6页码:6632-6639 |
| 关键词 | Mechanical Properties First-principles Calcium Hexaboride Solid Solution |
| ISSN号 | 0272-8842 |
| DOI | 10.1016/j.ceramint.2016.01.002 |
| 文献子类 | Article |
| 英文摘要 | First-principles calculations are performed in this work to study the effects of M (M=Mg, Sr, Ba, La) substitution in CaB6. Both electronic structure and mechanical properties are examined. The current results indicate that the substitution of Ca by M atoms causes the lattice constants to scale linearly with the variation of x. The shear moduli of MxCa1-xB6 are found to be related to the valence d-electron Mulliken charges in the lattice. The hardnesses of M (M=Mg, Ca, Sr, Ba, La)B-6 and their solid solution are calculated by analyzing the overlap populations of the B-B bonds in the solid solution system. (C) 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; ALKALINE-EARTH HEXABORIDES ; ELECTRONIC-STRUCTURE ; THERMODYNAMIC PROPERTIES ; HIGH-PRESSURE ; 1ST-PRINCIPLES ; CAB6 ; TEMPERATURE ; NANOWIRES ; STABILITY |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000372676000011 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170650]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Du, Shiyu |
| 作者单位 | 1.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China 2.Harbin Engn Univ, Coll Mat Sci & Chem Engn, Harbin 150001, Heilongjiang, Peoples R China 3.State Nucl Power Res Inst, Div Adv Nucl Fuel Dev, Beijing 102209, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China 5.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Marine Mat & Related Technol, Zhejiang Key Lab Marine Mat & Protect Technol, Ningbo 315201, Zhejiang, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Jian,Luo, Kan,Qiao, Yingjie,et al. Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study[J]. CERAMICS INTERNATIONAL,2016,42(6):6632-6639. |
| APA | He, Jian.,Luo, Kan.,Qiao, Yingjie.,He, Shihong.,Zha, Xian-Hu.,...&Du, Shiyu.(2016).Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study.CERAMICS INTERNATIONAL,42(6),6632-6639. |
| MLA | He, Jian,et al."Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study".CERAMICS INTERNATIONAL 42.6(2016):6632-6639. |
入库方式： OAI收割
来源：大连化学物理研究所
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